CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192545_p7 (2534943)

Formula C₂₄H₂₈ClN₈O₃S

MW 544.05

InChIKey FFMOPKLRQAOMEL-MPGIRQBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.49

logP 4.0584

PSA 154.58

MR 146.57

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.74564

PM7_Total_Energy_ev -6136.63914

PM7_Electronic_Energy_ev -57580.76528

PM7_Dipole_Debye 42.08532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.498

PM7_LUMO_Energy_ev -4.227

PM7_COSMO_Area_square_ang 504.67

PM7_COSMO_Volue_cubic_ang 620.63

PM7_Electron_Affinity_ev 4.227

PM7_Ionization_Energy_ev 10.498

PM7_Energy_Gap_ev 6.271

PM7_Global_Hardness_ev 3.1355

PM7_Global_Softness_ev 0.3189284005740711

PM7_Chemical_Potential_ev -7.3625

PM7_Electronigativity_ev 7.3625

PM7_Back_Donation_Energy_ev -0.783875

PM7_Electrophilicity_ev 8.643981223090416

OPENEYE_Name [2-[[6-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]amino]-2-oxo-ethyl]-dimethyl-ammonium

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)C[NH+](C)C)Cl)S(=O)(=O)C(C)C

Canonical_SMILES C[NH+](CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C

InChI 1/C24H27ClN8O3S/c1-14(2)37(35,36)20-8-6-5-7-18(20)28-23-17(25)12-26-24(30-23)27-15-9-10-16-19(11-15)31-32-22(16)29-21(34)13-33(3)4/h5-12,14H,13H2,1-4H3,(H2,26,27,28,30)(H2,29,31,32,34)/p+1/fC24H28ClN8O3S/h27-29,31,33H/q+1

InChI_3D 1S/C24H27ClN8O3S/c1-14(2)37(35,36)20-8-6-5-7-18(20)28-23-17(25)12-26-24(30-23)27-15-9-10-16-19(11-15)31-32-22(16)29-21(34)13-33(3)4/h5-12,14H,13H2,1-4H3,(H2,26,27,28,30)(H2,29,31,32,34)/p+1

AuxInfo 1/1/N:19,20,21,22,1,2,4,6,5,3,7,8,23,24,11,9,14,12,10,13,18,15,16,17,37,25,30,29,31,26,28,27,32,33,34,35,36/E:(1,2)(3,4)(35,36)/F:m/E:m/CRV:37.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;s7d9;s5d7;d4;d6s12;d8;s9;s14;;;;;;;s18;s19s20;s8d17;d16s17;d15;s10s27;s12s16;s11s17;s15s18;s21s22s23;d18;;;s13s24d34d35;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;s29;s30;s31;s32;/rC:-.0089,7.7559,0;.8542,8.261,0;.868,-.4979,0;-.0088,6.7559,0;;1.7263,7.761,0;.868,1.5137,0;-1.7378,4.0056,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.8632,6.2558,0;1.7352,6.7559,0;-.8674,4.5082,0;2.6938,-.3126,0;-.0027,4.0058,0;-.8704,2.5033,0;2.3336,-2.0068,0;3.9676,6.6285,0;2.9728,4.8935,0;2.0005,-4.2179,0;3.2605,-4.86,0;2.6426,-2.9579,0;3.4702,5.761,0;-1.7436,3.0007,0;0,3.0058,0;3.2858,.5022,0;2.6938,1.3168,0;.8633,4.5058,0;-.8675,1.5033,0;3.0028,-1.2637,0;2.9515,-3.9089,0;1.3555,-1.7988,0;2.1053,5.3909,0;3.1001,7.126,0;2.6027,6.2584,0;-.866,5.5082,0;-.4426,8.0046,0;.852,8.761,0;.8677,-.9979,0;-.4414,6.5052,0;-.4327,-.2506,0;2.1578,8.0135,0;.868,2.0137,0;-2.1701,4.2569,0;4.4014,6.3798,0;3.5339,6.8772,0;4.2163,7.0623,0;2.539,5.1422,0;3.4065,4.6448,0;2.7241,4.4598,0;1.846,-3.7424,0;2.155,-4.6934,0;1.5249,-4.3724,0;2.785,-5.0145,0;3.7361,-4.7055,0;3.415,-5.3355,0;2.167,-3.1123,0;3.1181,-2.8034,0;3.904,5.5123,0;2.8483,1.7923,0;1.2963,4.2559,0;-1.2998,1.252,0;3.4918,-1.3677,0;3.4271,-3.7544,0;

Duplicates CHEMBL5192545_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192545_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192545_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192545_p7.sdf

Formula	C₂₄H₂₈ClN₈O₃S
MW	544.05
InChIKey	FFMOPKLRQAOMEL-MPGIRQBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.49
logP	4.0584
PSA	154.58
MR	146.57
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.74564
PM7_Total_Energy_ev	-6136.63914
PM7_Electronic_Energy_ev	-57580.76528
PM7_Dipole_Debye	42.08532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.498
PM7_LUMO_Energy_ev	-4.227
PM7_COSMO_Area_square_ang	504.67
PM7_COSMO_Volue_cubic_ang	620.63
PM7_Electron_Affinity_ev	4.227
PM7_Ionization_Energy_ev	10.498
PM7_Energy_Gap_ev	6.271
PM7_Global_Hardness_ev	3.1355
PM7_Global_Softness_ev	0.3189284005740711
PM7_Chemical_Potential_ev	-7.3625
PM7_Electronigativity_ev	7.3625
PM7_Back_Donation_Energy_ev	-0.783875
PM7_Electrophilicity_ev	8.643981223090416
OPENEYE_Name	[2-[[6-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]amino]-2-oxo-ethyl]-dimethyl-ammonium
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)C[NH+](C)C)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	C[NH+](CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C
InChI	1/C24H27ClN8O3S/c1-14(2)37(35,36)20-8-6-5-7-18(20)28-23-17(25)12-26-24(30-23)27-15-9-10-16-19(11-15)31-32-22(16)29-21(34)13-33(3)4/h5-12,14H,13H2,1-4H3,(H2,26,27,28,30)(H2,29,31,32,34)/p+1/fC24H28ClN8O3S/h27-29,31,33H/q+1
InChI_3D	1S/C24H27ClN8O3S/c1-14(2)37(35,36)20-8-6-5-7-18(20)28-23-17(25)12-26-24(30-23)27-15-9-10-16-19(11-15)31-32-22(16)29-21(34)13-33(3)4/h5-12,14H,13H2,1-4H3,(H2,26,27,28,30)(H2,29,31,32,34)/p+1
AuxInfo	1/1/N:19,20,21,22,1,2,4,6,5,3,7,8,23,24,11,9,14,12,10,13,18,15,16,17,37,25,30,29,31,26,28,27,32,33,34,35,36/E:(1,2)(3,4)(35,36)/F:m/E:m/CRV:37.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;s7d9;s5d7;d4;d6s12;d8;s9;s14;;;;;;;s18;s19s20;s8d17;d16s17;d15;s10s27;s12s16;s11s17;s15s18;s21s22s23;d18;;;s13s24d34d35;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;s29;s30;s31;s32;/rC:-.0089,7.7559,0;.8542,8.261,0;.868,-.4979,0;-.0088,6.7559,0;;1.7263,7.761,0;.868,1.5137,0;-1.7378,4.0056,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.8632,6.2558,0;1.7352,6.7559,0;-.8674,4.5082,0;2.6938,-.3126,0;-.0027,4.0058,0;-.8704,2.5033,0;2.3336,-2.0068,0;3.9676,6.6285,0;2.9728,4.8935,0;2.0005,-4.2179,0;3.2605,-4.86,0;2.6426,-2.9579,0;3.4702,5.761,0;-1.7436,3.0007,0;0,3.0058,0;3.2858,.5022,0;2.6938,1.3168,0;.8633,4.5058,0;-.8675,1.5033,0;3.0028,-1.2637,0;2.9515,-3.9089,0;1.3555,-1.7988,0;2.1053,5.3909,0;3.1001,7.126,0;2.6027,6.2584,0;-.866,5.5082,0;-.4426,8.0046,0;.852,8.761,0;.8677,-.9979,0;-.4414,6.5052,0;-.4327,-.2506,0;2.1578,8.0135,0;.868,2.0137,0;-2.1701,4.2569,0;4.4014,6.3798,0;3.5339,6.8772,0;4.2163,7.0623,0;2.539,5.1422,0;3.4065,4.6448,0;2.7241,4.4598,0;1.846,-3.7424,0;2.155,-4.6934,0;1.5249,-4.3724,0;2.785,-5.0145,0;3.7361,-4.7055,0;3.415,-5.3355,0;2.167,-3.1123,0;3.1181,-2.8034,0;3.904,5.5123,0;2.8483,1.7923,0;1.2963,4.2559,0;-1.2998,1.252,0;3.4918,-1.3677,0;3.4271,-3.7544,0;
Duplicates	CHEMBL5192545_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192545_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192545_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192545_p7.sdf